N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine

C24H24ClN5 — CID 4536525

IUPACN-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccc(Cl)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H24ClN5/c1-17-8-7-9-18(2)22(17)30-24(26-27-28-30)23(20-12-14-21(25)15-13-20)29(3)16-19-10-5-4-6-11-19/h4-15,23H,16H2,1-3H3
InChIKeyMFAGEJJMFOHPGL-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.15
Rot. Bonds6

About N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine

N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine (PubChem CID 4536525) has the molecular formula C24H24ClN5 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound NameN-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine
PubChem CID4536525
Molecular FormulaC24H24ClN5
Molecular Weight417.94 g/mol
Exact Mass417.17
IUPAC NameN-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccc(Cl)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C24H24ClN5/c1-17-8-7-9-18(2)22(17)30-24(26-27-28-30)23(20-12-14-21(25)15-13-20)29(3)16-19-10-5-4-6-11-19/h4-15,23H,16H2,1-3H3
InChIKeyMFAGEJJMFOHPGL-UHFFFAOYSA-N
XLogP5.15
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-Chloro-2-methyl-phenyl)-4-(1-cyclohexyl-1H-tetrazol-5-ylmethyl)-piperazine
CID 649196
4-[[4-(5-Chloro-2-methyl-phenyl)-piperazin-1-yl]-(1-cyclopentyl-1H-tetrazol-5-yl)-methyl]-benzonitrile
CID 649837
1-[1-(1-tert-Butyl-1H-tetrazol-5-yl)-propyl]-4-(5-chloro-2-methyl-phenyl)-piperazine
CID 655300
[(3-Chloro-phenyl)-(1-cyclohexyl-1H-tetrazol-5-yl)-methyl]-o-tolyl-amine
CID 3089937
2-chloro-N-{2-[1-(2,6-dimethylphenyl)-1H-tetrazol-5-yl]butan-2-yl}-N-nitrosoaniline
CID 3521510
N-(4-chlorobenzylidene)-N-{1-[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]-1-methylethyl}amine
CID 4251773
N-{(2-chlorophenyl)[1-(2,6-dimethylphenyl)-1H-tetraazol-5-yl]methyl}-N-methylpropanamide
CID 4689284
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360405
1-[cyclopropyl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360407
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]propyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 51360422
1-[3-(5-Benzhydryltetrazol-1-yl)propyl]-4-(4-chlorophenyl)piperazine
CID 132578505
1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 11698380

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine?
The IUPAC name of N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine (CID 4536525) is N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine.
What is the SMILES notation for N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine?
The canonical SMILES for N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine is Cc1cccc(C)c1-n1nnnc1C(c1ccc(Cl)cc1)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine?
The InChIKey is MFAGEJJMFOHPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5/c1-17-8-7-9-18(2)22(17)30-24(26-27-28-30)23(20-12-14-21(25)15-13-20)29(3)16-19-10-5-4-6-11-19/h4-15,23H,16H2,1-3H3.
What are the key properties of N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine?
N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine has a molecular weight of 417.94 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4-chlorophenyl)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 4536525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).